[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate

C29H37N2O6PS2 — CID 167155499

IUPAC[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(C)(C)SSC1(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H37N2O6PS2/c1-21(2)31(22(3)4)38(35-19-13-18-30)37-27-28(5,6)39-40-29(27,36-26(33)24-16-11-8-12-17-24)20-34-25(32)23-14-9-7-10-15-23/h7-12,14-17,21-22,27H,13,19-20H2,1-6H3
InChIKeyHDEJMDUHWFKIJM-UHFFFAOYSA-N
MW604.73 g/mol
LogP7.23
Rot. Bonds13

About [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate

[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate (PubChem CID 167155499) has the molecular formula C29H37N2O6PS2 and a molecular weight of 604.73 g/mol. Its IUPAC name is [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate.

Molecular Properties

Compound Name[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
PubChem CID167155499
Molecular FormulaC29H37N2O6PS2
Molecular Weight604.73 g/mol
Exact Mass604.18
IUPAC Name[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate
SMILESCC(C)N(C(C)C)P(OCCC#N)OC1C(C)(C)SSC1(COC(=O)c1ccccc1)OC(=O)c1ccccc1
InChIInChI=1S/C29H37N2O6PS2/c1-21(2)31(22(3)4)38(35-19-13-18-30)37-27-28(5,6)39-40-29(27,36-26(33)24-16-11-8-12-17-24)20-34-25(32)23-14-9-7-10-15-23/h7-12,14-17,21-22,27H,13,19-20H2,1-6H3
InChIKeyHDEJMDUHWFKIJM-UHFFFAOYSA-N
XLogP7.23
TPSA98.09 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.73
LogP ≤ 57.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(4S)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3,3-dicarbonitrile
CID 170710786
3-[[3,3-bis(methylsulfonylmethyl)-5-phenyldithiolan-4-yl]oxy-[di(propan-2-yl)amino]phosphanyl]oxypropanenitrile
CID 170710539
9H-fluoren-9-ylmethyl 2-amino-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropanoate
CID 54069031
methyl (3R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolane-3-carboxylate
CID 170710563
[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxyoxolan-2-yl]methyl benzoate
CID 69460449
diethyl 5-[[3-[[3,5-bis(ethoxycarbonyl)benzoyl]amino]-2-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxypropyl]carbamoyl]benzene-1,3-dicarboxylate
CID 10169536
3-[[di(propan-2-yl)amino]-[(4S,5R)-5-(4-methoxyphenyl)-3,3-dimethyldithiolan-4-yl]oxyphosphanyl]oxypropanenitrile
CID 164565381
[1-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-(octadecanoylamino)octadecan-3-yl] benzoate
CID 10930934
N-[1-[(1S,3R)-6-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-2-oxabicyclo[3.1.0]hexan-3-yl]-2-oxopyrimidin-4-yl]benzamide
CID 139505902
N-[1-[(2R,3R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 170290421
N-[1-[(2R,4R,5R)-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5-ethyl-3,3-difluorooxolan-2-yl]-2-oxopyrimidin-4-yl]benzamide
CID 160549489
3-[[di(propan-2-yl)amino]-(2-triphenylsilylethoxy)phosphanyl]oxypropanenitrile
CID 10006330

Frequently Asked Questions

What is the IUPAC name of [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate?
The IUPAC name of [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate (CID 167155499) is [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate.
What is the SMILES notation for [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate?
The canonical SMILES for [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate is CC(C)N(C(C)C)P(OCCC#N)OC1C(C)(C)SSC1(COC(=O)c1ccccc1)OC(=O)c1ccccc1.
What is the InChIKey of [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate?
The InChIKey is HDEJMDUHWFKIJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H37N2O6PS2/c1-21(2)31(22(3)4)38(35-19-13-18-30)37-27-28(5,6)39-40-29(27,36-26(33)24-16-11-8-12-17-24)20-34-25(32)23-14-9-7-10-15-23/h7-12,14-17,21-22,27H,13,19-20H2,1-6H3.
What are the key properties of [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate?
[3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate has a molecular weight of 604.73 g/mol, XLogP of 7.23, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [3-benzoyloxy-4-[2-cyanoethoxy-[di(propan-2-yl)amino]phosphanyl]oxy-5,5-dimethyldithiolan-3-yl]methyl benzoate is sourced from PubChem (CID 167155499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).